3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
7.8044 -1.7071 0.9298 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0282 0.4715 1.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9330 1.6785 -0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5253 -0.8034 -0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9447 0.5778 -0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0530 -1.8251 0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0655 -3.1141 0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5216 -0.0469 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8749 0.0612 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9541 -1.3760 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 0.2135 -1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 1.0901 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 -1.3188 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 0.2760 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5520 1.1598 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0468 -0.1106 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 0.1238 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6758 -0.3694 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 -0.0580 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6260 0.3652 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 0.0015 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 0.4248 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3939 0.2429 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8654 0.3041 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5645 1.6525 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5547 1.9608 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8908 2.8018 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 -0.7156 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5984 0.4844 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7048 -1.8490 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5995 -0.5962 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3366 -1.6011 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2487 -2.2133 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2776 1.1538 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 -0.5758 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4806 0.9481 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 2.0548 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1314 -1.5393 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 -2.1220 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 -0.4899 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 1.2552 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2113 2.1556 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 1.0657 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3726 -0.8859 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4590 0.8316 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -0.2464 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0404 0.5151 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 -0.1446 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3490 0.6084 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2101 -1.9134 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 2.1038 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 1.1448 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 2.8630 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 2.6040 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8607 2.9753 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 3.7368 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6809 -0.5461 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 -3.1985 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6614 -3.9317 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 1 0 0 0 0
2 18 2 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 24 2 0 0 0 0
4 28 1 0 0 0 0
5 29 2 0 0 0 0
5 31 1 0 0 0 0
6 30 1 0 0 0 0
6 31 2 0 0 0 0
7 30 1 0 0 0 0
7 58 1 0 0 0 0
7 59 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-bicyclo[2.2.2]octanyl]acetic acid
4.2 InChl
InChI=1S/C24H28N4O3/c1-22(2)19(28-18-20(25)26-14-27-21(18)31-22)15-3-5-16(6-4-15)24-10-7-23(8-11-24,9-12-24)13-17(29)30/h3-6,14H,7-13H2,1-2H3,(H,29,30)(H2,25,26,27)
4.3 InChlKey
VGPKUACRBMPJLF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=NC2=C(N=CN=C2O1)N)C3=CC=C(C=C3)C45CCC(CC4)(CC5)CC(=O)O)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
